2056311
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8
8
8
8
8
7
7
7
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6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
4
-1
8
1
1
2
3
4
5
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6
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9
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22
10
14
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8
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11
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14
15
26
18
10
12
15
19
23
24
13
25
16
17
18
27
20
28
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2
2
2
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
2
1
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2
1
1
1
1
1
1
9
10
15
12
25
13
2
1
1
5
255
1
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4.5981
8.0622
6.3301
2.866
2
6.3301
7.1962
2.866
5.4641
5.4641
6.3301
4.5981
4.5981
7.1962
6.3301
3.732
5.4641
3.732
7.1962
5.4641
4.5981
7.1962
5.7196
6.1181
4.0611
7.7331
3.1951
6.001
7.7331
6.001
4.5981
6.6592
7.7331
-1.75
-1.75
1.25
4.25
2.75
-1.75
-0.25
3.25
-0.25
-1.25
-2.75
0.25
1.25
-1.25
0.25
1.75
1.75
2.75
-3.25
2.75
3.25
-4.25
-2.6423
-3.3326
-0.06
0.06
1.44
1.44
-2.94
3.06
3.87
-4.56
-4.56
8
8
8
8
8
8
13
13
16
17
18
20
16
17
18
20
21
21
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
563
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07338000000000000000000000000000000000000003C4000000000000000010000001E00140000000C08C1980431C083D040008902255253008200002002002888010864CA88202A88D19184200068872288C9871080000E00000040000000000000008000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5E)-1-allyl-5-[(3-nitrophenyl)methylene]hexahydropyrimidine-2,4,6-trione
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5E)-5-[(3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5E)-5-[(3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5E)-5-[(3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5E)-1-allyl-5-(3-nitrobenzylidene)barbituric acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C14H11N3O5/c1-2-6-16-13(19)11(12(18)15-14(16)20)8-9-4-3-5-10(7-9)17(21)22/h2-5,7-8H,1,6H2,(H,15,18,20)/b11-8+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
SCTZFVADUCQPJX-DHZHZOJOSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
301.06987
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C14H11N3O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
301.25424
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C=CCN1C(=O)C(=CC2=CC(=CC=C2)[N+](=O)[O-])C(=O)NC1=O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C=CCN1C(=O)/C(=C/C2=CC(=CC=C2)[N+](=O)[O-])/C(=O)NC1=O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
112
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
301.06987
22
0
0
0
1
1
0
0
1
3